FMO DATABASE

FMODB ID: P5NMZ

Calculation Name: 3VYF-B-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-n-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

ligand 3-letter code: VYF

PDB ID: 3VYF

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	VYF=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5214647.359698
FMO2-HF: Nuclear repulsion	5083483.524684
FMO2-HF: Total energy	-131163.835014
FMO2-MP2: Total energy	-131542.72615

3D Structure

Snapshot

Ligand structure

VYF

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-384.492	-353.800	98.536	-44.458	-84.769	0.277

Interactive mode: IFIE and PIEDA for fragment #331(B:402:VYF)

Summations of interaction energy for fragment #331(B:402:VYF)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-384.492	-353.8	98.536	-44.458	-84.769	-0.277

Interaction energy analysis for fragmet #331(B:402:VYF)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.722 / q_NPA : 0.850

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	B	8	SER	1	0.733	0.838	19.148	15.490	15.490	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.061	0.042	17.870	-0.707	-0.707	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.029	0.018	12.984	0.609	0.609	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.025	0.011	14.932	-0.784	-0.784	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.043	-0.024	10.248	-0.823	-0.823	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.005	0.005	11.703	1.644	1.644	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.032	-0.011	10.365	-2.962	-2.962	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.043	0.011	5.635	1.570	1.570	0.000	0.000	0.000	0.000
9	B	16	MET	0	-0.007	-0.021	7.443	-1.571	-1.571	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.777	-0.881	8.870	-19.928	-19.928	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.104	-0.040	4.106	-2.416	-2.273	0.000	-0.013	-0.128	0.000
12	B	19	GLN	0	0.020	0.022	2.829	-6.971	-5.038	1.031	-0.770	-2.194	-0.003
13	B	20	TYR	0	0.029	0.018	5.330	3.044	3.142	-0.001	-0.002	-0.095	0.000
14	B	21	TYR	0	-0.001	-0.006	7.091	-2.540	-2.540	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.067	0.033	8.589	2.140	2.140	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.956	-0.970	10.777	-18.897	-18.897	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.042	-0.012	11.224	0.099	0.099	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.022	-0.005	14.208	0.365	0.365	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.015	-0.010	13.366	-0.335	-0.335	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.076	0.015	17.966	0.385	0.385	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.110	-0.015	21.394	0.040	0.040	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.016	-0.018	24.966	0.380	0.380	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.024	0.003	20.506	-0.238	-0.238	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.008	0.023	18.614	-0.103	-0.103	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.010	-0.029	15.873	-0.499	-0.499	0.000	0.000	0.000	0.000
26	B	33	PHE	0	-0.012	0.000	11.862	0.495	0.495	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.990	1.008	10.351	17.312	17.312	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.009	-0.009	7.134	-0.847	-0.847	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.069	0.043	2.777	-0.356	0.782	0.458	-0.251	-1.346	0.000
30	B	37	PHE	0	-0.001	-0.006	4.725	-1.975	-1.781	-0.001	-0.008	-0.185	0.000
31	B	38	ASP	-1	-0.669	-0.810	1.903	-145.310	-140.839	13.246	-8.362	-9.355	-0.110
32	B	39	THR	0	-0.019	0.010	4.451	-1.351	-0.988	0.000	-0.039	-0.323	0.000
33	B	40	GLY	0	0.018	0.008	2.298	8.087	8.931	1.824	-1.231	-1.437	-0.004
34	B	41	SER	0	-0.092	-0.088	2.199	-8.982	-5.615	11.332	-5.498	-9.201	-0.052
35	B	42	SER	0	-0.002	-0.041	3.088	4.958	2.301	0.090	3.225	-0.658	-0.001
36	B	43	ASN	0	-0.006	-0.007	4.521	1.910	2.151	0.000	-0.009	-0.232	0.000
37	B	44	VAL	0	0.031	0.019	6.410	-3.020	-3.020	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.048	-0.026	4.100	3.497	3.918	0.000	-0.027	-0.394	0.000
39	B	46	VAL	0	0.056	0.027	8.332	-1.586	-1.586	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.023	0.032	9.522	0.843	0.843	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.017	-0.012	11.922	0.770	0.770	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.046	0.013	15.486	0.342	0.342	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.899	0.940	18.679	12.744	12.744	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.049	-0.012	9.993	-0.613	-0.613	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.038	0.017	16.728	0.532	0.532	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.875	0.936	16.413	11.981	11.981	0.000	0.000	0.000	0.000
47	B	54	LEU	0	0.007	-0.011	17.751	0.152	0.152	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.000	0.018	12.338	0.150	0.150	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.012	-0.050	10.967	-0.240	-0.240	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.058	0.020	8.435	0.049	0.049	0.000	0.000	0.000	0.000
51	B	59	VAL	0	-0.063	-0.015	12.845	0.371	0.371	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.040	-0.029	10.852	0.605	0.605	0.000	0.000	0.000	0.000
53	B	61	HIS	0	-0.008	0.025	6.028	0.463	0.463	0.000	0.000	0.000	0.000
54	B	62	LYS	1	0.865	0.954	11.497	15.750	15.750	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.053	-0.034	13.473	-0.611	-0.611	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.053	-0.022	15.384	0.488	0.488	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.832	-0.905	17.004	-11.491	-11.491	0.000	0.000	0.000	0.000
58	B	66	ALA	0	0.012	0.010	20.487	0.321	0.321	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.130	-0.083	21.867	0.333	0.333	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.882	-0.931	23.643	-10.458	-10.458	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.103	-0.085	22.307	0.018	0.018	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.048	-0.034	24.569	0.120	0.120	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.105	-0.098	23.150	0.322	0.322	0.000	0.000	0.000	0.000
64	B	72	TYR	0	-0.001	0.013	19.834	-0.106	-0.106	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.885	0.942	21.755	11.910	11.910	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.029	0.016	20.730	-0.558	-0.558	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.828	0.891	16.979	13.841	13.841	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.027	-0.004	17.718	0.410	0.410	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.005	0.030	13.618	0.302	0.302	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.929	-0.958	12.613	-14.961	-14.961	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.032	-0.023	6.778	-0.314	-0.314	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.025	0.003	7.512	0.282	0.282	0.000	0.000	0.000	0.000
73	B	81	LEU	0	-0.039	-0.019	3.061	-0.920	-0.326	0.045	-0.089	-0.550	0.000
74	B	82	ARG	1	0.967	0.978	4.032	20.007	20.447	0.001	-0.055	-0.386	0.000
75	B	83	TYR	0	0.041	0.026	1.979	-12.486	-4.597	7.573	-3.998	-11.464	-0.006
76	B	84	SER	0	0.008	-0.008	1.957	-10.785	-10.682	8.081	-2.752	-5.431	0.036
77	B	85	THR	0	-0.029	-0.013	2.062	-11.936	-9.119	4.776	-3.180	-4.413	0.032
78	B	86	GLY	0	0.041	0.023	5.080	1.078	1.259	-0.001	-0.008	-0.172	0.000
79	B	87	THR	0	-0.068	-0.039	6.282	-2.078	-2.078	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.019	0.031	6.503	1.077	1.077	0.000	0.000	0.000	0.000
81	B	89	SER	0	0.020	0.002	8.460	-1.097	-1.097	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.061	0.032	10.864	0.342	0.342	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.054	0.014	13.055	0.364	0.364	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.010	-0.003	10.471	-0.473	-0.473	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.040	-0.037	14.023	1.290	1.290	0.000	0.000	0.000	0.000
86	B	94	GLN	0	0.019	0.007	15.995	-0.892	-0.892	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.697	-0.761	18.536	-12.743	-12.743	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.010	-0.005	19.586	-0.531	-0.531	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.023	0.015	14.045	-0.072	-0.072	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.053	-0.036	17.710	0.567	0.567	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.028	-0.003	14.088	-0.567	-0.567	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.087	0.044	16.476	0.314	0.314	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.022	0.009	18.251	0.315	0.315	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.007	0.005	19.353	0.667	0.667	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.031	-0.012	19.685	-0.372	-0.372	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.032	0.031	17.377	0.461	0.461	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.040	-0.015	19.580	-0.039	-0.039	0.000	0.000	0.000	0.000
98	B	106	GLN	0	-0.004	-0.016	12.469	0.120	0.120	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.017	0.009	13.646	0.845	0.845	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.003	-0.004	11.855	-1.447	-1.447	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.007	-0.006	10.901	1.242	1.242	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.779	-0.870	11.895	-15.369	-15.369	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.018	-0.013	8.814	0.448	0.448	0.000	0.000	0.000	0.000
104	B	112	THR	0	-0.009	-0.040	12.213	0.627	0.627	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.957	-0.964	12.563	-14.490	-14.490	0.000	0.000	0.000	0.000
106	B	114	MET	0	-0.002	-0.011	7.256	-1.673	-1.673	0.000	0.000	0.000	0.000
107	B	115	PRO	0	-0.014	0.003	7.020	0.918	0.918	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.030	-0.005	7.248	-0.608	-0.608	0.000	0.000	0.000	0.000
109	B	117	LEU	0	-0.014	0.026	6.582	-0.551	-0.551	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.046	-0.015	2.734	-1.182	-0.700	3.025	-0.787	-2.721	0.006
111	B	119	PHE	0	0.085	0.007	3.175	-6.016	-2.884	0.942	-1.122	-2.953	-0.010
112	B	120	MET	0	0.050	0.092	4.291	-0.111	0.002	0.004	0.009	-0.127	0.000
113	B	121	LEU	0	-0.109	-0.054	2.578	-0.142	1.074	0.499	-0.331	-1.383	0.000
114	B	122	ALA	0	-0.033	0.003	2.589	-4.889	-2.443	0.704	-0.927	-2.223	-0.006
115	B	123	GLU	-1	-0.897	-0.941	3.462	-17.127	-16.976	0.061	0.072	-0.283	0.000
116	B	124	PHE	0	-0.112	-0.054	2.582	-3.196	-0.432	2.692	-0.983	-4.473	0.002
117	B	125	ASP	-1	-0.809	-0.921	7.093	-18.753	-18.753	0.000	0.000	0.000	0.000
118	B	126	GLY	0	0.024	-0.011	6.682	0.513	0.513	0.000	0.000	0.000	0.000
119	B	127	VAL	0	-0.058	-0.016	2.121	-4.039	-3.483	1.976	-0.501	-2.030	-0.003
120	B	128	VAL	0	0.005	-0.003	5.404	4.239	4.239	0.000	0.000	0.000	0.000
121	B	129	GLY	0	-0.026	-0.006	6.023	-3.071	-3.071	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.047	-0.033	6.865	5.865	5.865	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.010	0.000	6.101	2.204	2.204	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.015	0.009	7.166	3.457	3.457	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.080	0.060	6.680	-2.004	-2.004	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.931	-0.969	7.785	-22.051	-22.051	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.022	-0.006	2.805	3.240	4.687	0.194	-0.329	-1.312	0.000
128	B	136	ALA	0	-0.029	-0.004	3.191	-5.033	-3.571	0.129	-0.751	-0.840	-0.007
129	B	137	ILE	0	-0.008	0.003	2.232	2.693	1.533	3.926	-0.490	-2.275	0.004
130	B	138	GLY	0	0.004	-0.001	4.979	0.413	0.435	-0.001	-0.004	-0.017	0.000
131	B	139	ARG	1	0.897	0.940	7.748	18.892	18.892	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.014	0.006	9.032	1.256	1.256	0.000	0.000	0.000	0.000
133	B	141	THR	0	-0.021	-0.012	9.921	-1.421	-1.421	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.055	0.042	8.520	0.113	0.113	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.063	0.016	10.656	1.489	1.489	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.007	0.004	12.400	1.179	1.179	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.821	-0.917	12.270	-20.667	-20.667	0.000	0.000	0.000	0.000
138	B	146	ASN	0	0.006	-0.011	14.994	1.928	1.928	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.021	-0.007	16.046	1.100	1.100	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.027	-0.014	17.633	0.998	0.998	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.046	-0.025	18.850	0.935	0.935	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.103	-0.048	21.186	0.490	0.490	0.000	0.000	0.000	0.000
143	B	151	GLY	0	0.007	0.018	23.170	0.526	0.526	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.025	-0.020	23.625	0.425	0.425	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.072	-0.029	19.041	0.119	0.119	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.923	0.964	23.643	12.440	12.440	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.869	-0.942	22.519	-12.876	-12.876	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.884	-0.924	18.189	-18.140	-18.140	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.017	-0.031	17.436	-0.747	-0.747	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.015	-0.007	10.531	0.467	0.467	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.006	0.004	14.432	-1.099	-1.099	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.017	-0.015	8.160	-0.251	-0.251	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.023	0.010	13.348	0.490	0.490	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.051	-0.035	6.558	0.701	0.701	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.054	0.025	13.412	0.813	0.813	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.923	0.915	13.952	14.873	14.873	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.814	-0.851	14.621	-13.374	-13.374	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.025	-0.031	16.284	-0.436	-0.436	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.824	-0.887	18.126	-11.946	-11.946	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.067	-0.056	20.539	0.178	0.178	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.001	-0.018	15.362	-0.458	-0.458	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.124	-0.058	17.663	-0.116	-0.116	0.000	0.000	0.000	0.000
163	B	171	SER	0	-0.054	-0.014	19.789	0.470	0.470	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.030	-0.014	17.817	-0.047	-0.047	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.061	0.045	14.513	0.004	0.004	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.040	-0.005	13.789	-0.993	-0.993	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.087	-0.058	14.812	1.150	1.150	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.004	0.021	9.844	-0.535	-0.535	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.045	-0.023	14.385	1.433	1.433	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.021	-0.021	13.971	-0.664	-0.664	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.019	-0.019	17.737	1.101	1.101	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.004	-0.009	19.621	0.970	0.970	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.015	0.017	19.180	-0.858	-0.858	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.772	-0.884	20.458	-13.586	-13.586	0.000	0.000	0.000	0.000
175	B	183	PRO	0	0.005	-0.017	22.114	-0.229	-0.229	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.059	-0.021	23.900	0.461	0.461	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.035	-0.015	19.877	0.057	0.057	0.000	0.000	0.000	0.000
178	B	186	TYR	0	0.001	0.018	20.871	-0.503	-0.503	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.923	-0.945	22.801	-11.749	-11.749	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.043	-0.022	25.013	-0.227	-0.227	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.054	-0.046	25.663	-0.090	-0.090	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.031	0.029	18.752	-0.126	-0.126	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.030	-0.025	21.209	0.606	0.606	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.061	-0.042	18.992	-0.283	-0.283	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.032	0.007	16.028	1.022	1.022	0.000	0.000	0.000	0.000
186	B	194	ASN	0	-0.022	-0.029	16.686	-1.001	-1.001	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.027	-0.004	11.183	-0.294	-0.294	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.076	-0.017	10.859	1.228	1.228	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.941	0.962	8.531	23.554	23.554	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.022	0.023	11.309	-1.525	-1.525	0.000	0.000	0.000	0.000
191	B	199	GLY	0	0.019	0.007	9.627	0.430	0.430	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.006	-0.018	4.509	-2.945	-2.849	-0.001	-0.006	-0.089	0.000
193	B	201	TRP	0	0.020	0.029	6.893	4.054	4.054	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.076	-0.042	6.624	-1.400	-1.400	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.019	-0.003	8.809	2.232	2.232	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.019	-0.005	11.890	-0.272	-0.272	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.039	-0.002	13.473	-0.138	-0.138	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.854	0.886	15.817	14.073	14.073	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.083	0.046	18.446	0.670	0.670	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.057	-0.046	16.628	-0.393	-0.393	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.006	0.002	19.820	0.621	0.621	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.003	0.021	22.269	-0.556	-0.556	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.002	-0.005	24.364	0.513	0.513	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.056	-0.025	27.392	-0.142	-0.142	0.000	0.000	0.000	0.000
205	B	213	SER	0	0.016	0.011	28.517	-0.070	-0.070	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.034	0.002	22.927	-0.215	-0.215	0.000	0.000	0.000	0.000
207	B	215	LEU	0	0.005	0.003	23.368	0.096	0.096	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.009	-0.007	18.584	0.006	0.006	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.147	-0.060	13.649	-0.521	-0.521	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.880	-0.946	18.670	-11.510	-11.510	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.932	-0.943	20.650	-11.331	-11.331	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.050	-0.010	18.175	-0.112	-0.112	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.006	-0.001	9.164	-0.033	-0.033	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.051	0.024	9.839	-0.315	-0.315	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.020	-0.016	2.998	0.538	1.166	0.152	-0.107	-0.674	-0.001
216	B	225	VAL	0	0.019	0.014	7.166	-1.465	-1.465	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.784	-0.863	1.590	-143.639	-153.427	29.205	-12.640	-6.776	-0.123
218	B	227	THR	0	0.029	-0.002	4.654	0.440	0.696	-0.001	-0.018	-0.236	0.000
219	B	228	GLY	0	0.031	0.033	2.298	7.087	7.291	2.220	-0.862	-1.562	-0.002
220	B	229	ALA	0	-0.064	-0.012	2.606	-0.014	1.756	1.572	-0.492	-2.850	-0.022
221	B	230	SER	0	0.008	-0.023	3.679	4.521	5.253	0.017	-0.140	-0.610	-0.001
222	B	231	TYR	0	-0.008	-0.021	5.714	2.892	2.892	0.000	0.000	0.000	0.000
223	B	232	ILE	0	-0.022	0.011	8.268	-3.342	-3.342	0.000	0.000	0.000	0.000
224	B	233	SER	0	-0.035	-0.028	8.182	0.774	0.774	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.089	0.035	10.442	-0.663	-0.663	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.019	0.006	11.085	-0.160	-0.160	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.019	-0.060	12.002	0.193	0.193	0.000	0.000	0.000	0.000
228	B	237	SER	0	0.008	0.001	14.415	0.263	0.263	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.035	-0.016	14.774	0.811	0.811	0.000	0.000	0.000	0.000
230	B	239	ILE	0	0.003	0.008	14.014	0.425	0.425	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.966	-0.967	16.899	-12.586	-12.586	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.937	0.967	19.799	12.868	12.868	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.003	0.001	17.595	0.373	0.373	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.043	-0.035	16.571	0.539	0.539	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-1.004	-0.994	21.668	-10.222	-10.222	0.000	0.000	0.000	0.000
236	B	245	ALA	0	0.034	0.022	24.391	0.439	0.439	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.054	-0.023	20.617	0.203	0.203	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.010	0.015	24.482	0.219	0.219	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.023	-0.014	20.240	0.198	0.198	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.934	0.962	21.812	10.564	10.564	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.925	0.969	16.073	14.351	14.351	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.926	0.978	15.548	13.318	13.318	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.031	-0.016	17.783	0.308	0.308	0.000	0.000	0.000	0.000
244	B	253	PHE	0	0.021	0.003	13.305	0.086	0.086	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.837	-0.921	11.634	-17.686	-17.686	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.016	-0.001	14.711	0.743	0.743	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.052	-0.036	16.229	-0.388	-0.388	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.070	0.047	18.748	0.368	0.368	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.925	0.962	21.477	9.228	9.228	0.000	0.000	0.000	0.000
250	B	296	CYS	0	-0.030	0.011	17.963	-0.092	-0.092	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.018	-0.014	23.063	-0.299	-0.299	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.896	-0.960	25.261	-9.507	-9.507	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.039	0.075	22.811	-0.024	-0.024	0.000	0.000	0.000	0.000
254	B	263	PRO	0	-0.019	-0.028	23.531	-0.139	-0.139	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.095	-0.057	26.094	0.190	0.190	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.055	-0.027	21.856	0.081	0.081	0.000	0.000	0.000	0.000
257	B	266	PRO	0	-0.004	0.009	25.226	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.834	-0.906	23.911	-12.650	-12.650	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.034	-0.018	18.642	0.127	0.127	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.007	0.014	20.675	-0.431	-0.431	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.028	0.016	15.281	-0.256	-0.256	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.068	0.039	18.702	-0.292	-0.292	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.023	0.007	15.087	-0.540	-0.540	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.046	0.012	18.678	0.315	0.315	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.070	-0.035	20.791	0.487	0.487	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.892	0.983	22.318	13.556	13.556	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.861	-0.955	22.019	-14.033	-14.033	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.036	-0.002	18.165	0.284	0.284	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.031	-0.013	19.692	-0.332	-0.332	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.062	-0.020	15.708	-0.200	-0.200	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.044	0.026	20.351	0.539	0.539	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.041	0.001	20.611	-0.691	-0.691	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.002	-0.008	19.625	-0.409	-0.409	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.802	-0.896	17.701	-15.573	-15.573	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.045	-0.040	15.440	-1.220	-1.220	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.028	-0.004	15.734	-0.288	-0.288	0.000	0.000	0.000	0.000
277	B	286	PHE	0	-0.013	-0.016	9.581	0.026	0.026	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.062	-0.029	15.272	0.218	0.218	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.874	-0.919	15.241	-13.889	-13.889	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.048	-0.031	18.668	0.642	0.642	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.104	0.036	21.970	-0.055	-0.055	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.003	-0.002	24.863	0.456	0.456	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.008	-0.004	25.935	-0.200	-0.200	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.904	0.938	27.876	8.403	8.403	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.936	0.981	22.365	10.051	10.051	0.000	0.000	0.000	0.000
286	B	295	LEU	0	0.018	0.001	20.067	0.073	0.073	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.041	0.022	12.525	0.353	0.353	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.031	0.013	14.322	0.277	0.277	0.000	0.000	0.000	0.000
289	B	299	ALA	0	0.007	0.023	11.203	-0.684	-0.684	0.000	0.000	0.000	0.000
290	B	300	ILE	0	0.004	0.011	11.905	-1.706	-1.706	0.000	0.000	0.000	0.000
291	B	301	HIS	0	0.003	0.008	9.904	0.522	0.522	0.000	0.000	0.000	0.000
292	B	302	ALA	0	-0.013	-0.013	11.941	-0.851	-0.851	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.020	-0.014	5.242	-1.012	-1.012	0.000	0.000	0.000	0.000
294	B	304	ASP	-1	-0.808	-0.845	8.290	-19.221	-19.221	0.000	0.000	0.000	0.000
295	B	305	ILE	0	-0.009	-0.003	2.768	-1.067	-0.209	0.332	-0.166	-1.024	0.000
296	B	306	PRO	0	0.009	0.000	3.844	1.107	1.356	0.001	-0.030	-0.222	0.000
297	B	307	PRO	0	0.015	0.027	5.272	-1.967	-1.967	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.024	-0.032	5.764	-0.343	-0.343	0.000	0.000	0.000	0.000
299	B	309	THR	0	0.004	-0.001	2.276	-1.102	-0.692	2.435	-0.772	-2.073	-0.006
300	B	310	GLY	0	0.021	0.020	4.646	-0.418	-0.352	-0.001	-0.014	-0.052	0.000
301	B	311	PRO	0	-0.006	-0.027	6.965	1.262	1.262	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.057	-0.034	5.091	0.985	0.985	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.023	0.023	8.105	-0.767	-0.767	0.000	0.000	0.000	0.000
304	B	314	ALA	0	-0.010	-0.004	5.842	-2.086	-2.086	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.026	-0.009	7.920	2.790	2.790	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.061	0.028	6.885	-2.687	-2.687	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.006	-0.020	7.397	4.122	4.122	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.061	-0.053	9.365	1.997	1.997	0.000	0.000	0.000	0.000
309	B	319	PHE	0	-0.011	0.000	11.342	1.943	1.943	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.011	-0.006	8.394	1.546	1.546	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.846	0.945	9.610	23.795	23.795	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.766	0.889	14.746	16.658	16.658	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.035	-0.034	15.699	1.581	1.581	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.110	0.080	15.118	-1.728	-1.728	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.007	-0.021	11.951	-0.128	-0.128	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.843	-0.914	14.674	-17.109	-17.109	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.010	-0.012	9.215	-0.181	-0.181	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.742	-0.886	14.265	-15.720	-15.720	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.928	0.967	12.714	21.181	21.181	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.925	0.983	16.557	14.089	14.089	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.081	-0.054	19.548	1.019	1.019	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.034	-0.006	14.785	-0.806	-0.806	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.891	0.955	15.986	15.520	15.520	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.012	0.009	11.432	-0.866	-0.866	0.000	0.000	0.000	0.000
325	B	335	GLY	0	0.004	0.002	15.550	1.180	1.180	0.000	0.000	0.000	0.000
326	B	336	PHE	0	-0.001	-0.004	12.608	-1.039	-1.039	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.047	0.009	17.863	1.091	1.091	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.037	-0.002	19.342	-0.941	-0.941	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.004	-0.003	18.186	0.344	0.344	0.000	0.000	0.000	0.000
330	B	340	ARG	0	-0.033	-0.018	20.322	-1.428	-1.428	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:402:VYF)